C102H100Cl2F6N28O3 — CID 158258132
benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine (PubChem CID 158258132) has the molecular formula C102H100Cl2F6N28O3 and a molecular weight of 1951.01 g/mol. Its IUPAC name is benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine.
| Compound Name | benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine |
|---|---|
| PubChem CID | 158258132 |
| Molecular Formula | C102H100Cl2F6N28O3 |
| Molecular Weight | 1951.01 g/mol |
| Exact Mass | 1948.78 |
| IUPAC Name | benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine |
| SMILES | CC(=O)N1CCN(c2nc(-c3ccccc3C(F)(F)F)nc(Nc3n[nH]c4ccccc34)c2C)CC1.Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)nc1N1CCN(C)CC1.Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C(=O)OCc2ccccc2)CC1.Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C)CC1 |
| InChI | InChI=1S/C30H28ClN7O2.C25H24F3N7O.C24H24F3N7.C23H24ClN7/c1-20-26(33-28-23-12-6-8-14-25(23)35-36-28)32-27(22-11-5-7-13-24(22)31)34-29(20)37-15-17-38(18-16-37)30(39)40-19-21-9-3-2-4-10-21;1-15-21(30-23-18-8-4-6-10-20(18)32-33-23)29-22(17-7-3-5-9-19(17)25(26,27)28)31-24(15)35-13-11-34(12-14-35)16(2)36;1-15-20(29-22-17-8-4-6-10-19(17)31-32-22)28-21(16-7-3-5-9-18(16)24(25,26)27)30-23(15)34-13-11-33(2)12-14-34;1-15-20(26-22-17-8-4-6-10-19(17)28-29-22)25-21(16-7-3-5-9-18(16)24)27-23(15)31-13-11-30(2)12-14-31/h2-14H,15-19H2,1H3,(H2,32,33,34,35,36);3-10H,11-14H2,1-2H3,(H2,29,30,31,32,33);3-10H,11-14H2,1-2H3,(H2,28,29,30,31,32);3-10H,11-14H2,1-2H3,(H2,25,26,27,28,29) |
| InChIKey | GHNNXMTVADBWFG-UHFFFAOYSA-N |
| XLogP | 20.26 |
| TPSA | 335.25 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 141 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1951.01 |
| LogP ≤ 5 | 20.26 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 25 |